N-[(3S)-1-benzylpiperidin-3-yl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase ID: 654642
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N[C@@H]1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1[nH]c2c(c1=O)cccc2)N[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-20(15-25-21(27)18-10-4-5-11-19(18)23-25)22-17-9-6-12-24(14-17)13-16-7-2-1-3-8-16/h1-5,7-8,10-11,17,23H,6,9,12-15H2,(H,22,26)/t17-/m0/s1
• InChIKey: XQSWEANXJJFUDJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpiperidin-3-yl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC Traditional name: N-[(3S)-1-benzylpiperidin-3-yl]-2-(3-oxo-1H-indazol-2-yl)acetamide
• Synonyms: N-[(3S)-1-benzylpiperidin-3-yl]-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.055382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31062865
• LogD (pH = 7.4): 2.0838602
• Log P: 2.832461
• Molar Refractivity: 106.3021 cm^3
• Polarizability: 39.896034 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -3.45
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 5